Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН Лаборатория изучения механизмов органических реакций |
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PES of protonated 5-methylene-2-norbornene (MNB)Geometry optimization by DFT/PBE/L1 (energy without ZPE, basis L1 is cc-pVDZ, PRIRODA program)
IRC (concatenated xyz)D-I, D_I, I-K, I_KPES of protonated 5-(E)-ethylene-2-norbornene (E-ENB)IRC (concatenated xyz)F-Ka_E, Ka-Kbb_E, Ka-Kb_E, Kbb-P_EPES of protonated 5-(Z)-ethylene-2-norbornene (Z-ENB)IRC (concatenated xyz)F-Ka_Z, Ka-Kb_Z, Kb-Kc_Z, Kc-P_ZReactions of MNB with cations A(B), D(E) and F(I)For each cation 100 pairs MNB-cation were generated by Coalescence Kick (CK) method.Then each pair was optimized by DFT. Only structures with arised C-C bond are represented on figure below. CK method: Sergeeva A.P., Averkiev B.B., Zhai H.-J., Boldyrev A.I., and Wang L.-S. J. Chem. Phys. 134, 224304 (2011) Geometry optimization by DFT/PBE/L1 (energy without ZPE, basis L1 is cc-pVDZ, PRIRODA program)
Energy of noninteracting MNB+D is 30.29 kcal/mol
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